| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283454
Max Phase: Preclinical
Molecular Formula: C13H13N3OS
Molecular Weight: 259.33
Associated Items:
Representations
Canonical SMILES: C/C(=C/C(=O)Nc1nccs1)Nc1ccccc1
Standard InChI: InChI=1S/C13H13N3OS/c1-10(15-11-5-3-2-4-6-11)9-12(17)16-13-14-7-8-18-13/h2-9,15H,1H3,(H,14,16,17)/b10-9-
Standard InChI Key: UFPYXVMYRSNSFF-KTKRTIGZSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 259.33 | Molecular Weight (Monoisotopic): 259.0779 | AlogP: 3.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: 0.18 | CX LogP: 2.23 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.79 |
References
| 1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K.. (2022) Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors., 13 (5.0): [PMID:35685617] [10.1039/d1md00280e] |
Source
Source(1):